(2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid

C27H41NO11 — CID 66943397

About (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid

(2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid (PubChem CID 66943397) has the molecular formula C27H41NO11 and a molecular weight of 555.62 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid
• PubChem CID: 66943397
• Molecular Formula: C27H41NO11
• Molecular Weight: 555.62 g/mol
• Exact Mass: 555.27
• IUPAC Name: (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid
• SMILES: CCCCOC(=O)OCC(C)C(c1ccc(OC(=O)OC(C)CC)c(OC(=O)OC(C)CC)c1)[C@H](N)C(=O)O
• InChI: InChI=1S/C27H41NO11/c1-7-10-13-34-25(31)35-15-16(4)22(23(28)24(29)30)19-11-12-20(38-26(32)36-17(5)8-2)21(14-19)39-27(33)37-18(6)9-3/h11-12,14,16-18,22-23H,7-10,13,15,28H2,1-6H3,(H,29,30)/t16?,17?,18?,22?,23-/m0/s1
• InChIKey: LRXFXAAFRCUHCV-OGANSGBLSA-N
• XLogP: 5.40
• TPSA: 169.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	555.62
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid?

The IUPAC name of (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid (CID 66943397) is (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid is CCCCOC(=O)OCC(C)C(c1ccc(OC(=O)OC(C)CC)c(OC(=O)OC(C)CC)c1)[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid?

The InChIKey is LRXFXAAFRCUHCV-OGANSGBLSA-N. The full InChI is InChI=1S/C27H41NO11/c1-7-10-13-34-25(31)35-15-16(4)22(23(28)24(29)30)19-11-12-20(38-26(32)36-17(5)8-2)21(14-19)39-27(33)37-18(6)9-3/h11-12,14,16-18,22-23H,7-10,13,15,28H2,1-6H3,(H,29,30)/t16?,17?,18?,22?,23-/m0/s1.

What are the key properties of (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid?

(2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid has a molecular weight of 555.62 g/mol, XLogP of 5.40, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid is sourced from PubChem (CID 66943397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).